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Showing metabocard for Acridine (HMDB0247968)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:07:18 UTC
Update Date2021-09-26 22:57:57 UTC
HMDB IDHMDB0247968
Secondary Accession NumbersNone
Metabolite Identification
Common NameAcridine
DescriptionAcridine, also known as 10-azaanthracene or akridin, belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring. Based on a literature review a small amount of articles have been published on Acridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acridine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247968 (Acridine)


  Mrv0541 02241204302D          

 14 16  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
  1 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0247968 (Acridine)

HMDB0247968
     RDKit          3D
Acridine
 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.5623   -0.3398    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293    0.6785   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389    1.1319   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133    0.6138   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536    1.0742   -0.9806 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419    0.5593   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309    1.0281   -1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    0.5272   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133   -0.4871    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -0.9916    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -0.4592    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -0.9237    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909   -0.4055    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673   -0.9000    1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4865   -0.7359    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000    1.0694   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    1.9239   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996    1.8238   -1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865    0.9139   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868   -0.8877    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738   -1.7914    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -1.7228    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113   -1.6992    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
 13  4  1  0
 11  6  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
 14 23  1  0
M  END
Download

3D SDF for HMDB0247968 (Acridine)


  Mrv0541 02241204302D          

 14 16  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247968

> <DATABASE_NAME>
hmdb

> <SMILES>
C1=CC2=CC3=CC=CC=C3N=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H

> <INCHI_KEY>
DZBUGLKDJFMEHC-UHFFFAOYSA-N

> <FORMULA>
C13H9N

> <MOLECULAR_WEIGHT>
179.2173

> <EXACT_MASS>
179.073499293

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.01330710956907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
acridine

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.506227553666667

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.150636974962099

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
56.05749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acridine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0247968 (Acridine)

HMDB0247968
     RDKit          3D
Acridine
 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.5623   -0.3398    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293    0.6785   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389    1.1319   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133    0.6138   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536    1.0742   -0.9806 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419    0.5593   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309    1.0281   -1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    0.5272   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133   -0.4871    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -0.9916    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -0.4592    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -0.9237    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909   -0.4055    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673   -0.9000    1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4865   -0.7359    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000    1.0694   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    1.9239   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996    1.8238   -1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865    0.9139   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868   -0.8877    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738   -1.7914    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -1.7228    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113   -1.6992    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
 13  4  1  0
 11  6  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
 14 23  1  0
M  END
Download

PDB for HMDB0247968 (Acridine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    4   14                                                  
CONECT   14   13    1                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END
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3D PDB for HMDB0247968 (Acridine)

COMPND    HMDB0247968
HETATM    1  C1  UNL     1      -3.562  -0.340   0.628  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.629   0.679  -0.300  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.439   1.132  -0.822  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.213   0.614  -0.455  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.054   1.074  -0.981  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.142   0.559  -0.614  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.331   1.028  -1.150  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.563   0.527  -0.800  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.613  -0.487   0.126  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.453  -0.992   0.692  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.232  -0.459   0.312  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.046  -0.924   0.843  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.191  -0.406   0.478  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.367  -0.900   1.036  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.487  -0.736   1.073  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.600   1.069  -0.573  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.439   1.924  -1.548  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.300   1.824  -1.877  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.486   0.914  -1.237  1.00  0.00           H  
HETATM   20  H6  UNL     1       4.587  -0.888   0.407  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.474  -1.791   1.424  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.066  -1.723   1.574  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.311  -1.699   1.764  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4    4   17
CONECT    4    5   13
CONECT    5    6    6
CONECT    6    7   11
CONECT    7    8    8   18
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   11   21
CONECT   11   12   12
CONECT   12   13   22
CONECT   13   14   14
CONECT   14   23
END
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SMILES for HMDB0247968 (Acridine)

C1=CC2=CC3=CC=CC=C3N=C2C=C1
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INCHI for HMDB0247968 (Acridine)

InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
10-AzaanthraceneChEBI
2,3,5,6-DibenzopyridineChEBI
2,3-BenzoquinolineChEBI
9-AzaanthraceneChEBI
AcrydineChEBI
AkridinChEBI
Benzo[b]quinolineChEBI
Dibenzo[b,e]pyridineChEBI
Chemical FormulaC13H9N
Average Molecular Weight179.2173
Monoisotopic Molecular Weight179.073499293
IUPAC Nameacridine
Traditional Nameacridine
CAS Registry NumberNot Available
SMILES
C1=CC2=CC3=CC=CC=C3N=C2C=C1
InChI Identifier
InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H
InChI KeyDZBUGLKDJFMEHC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassBenzoquinolines
Direct ParentAcridines
Alternative Parents
Substituents
  • Acridine
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.51ALOGPS
logP3.51ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)6.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.06 m³·mol⁻¹ChemAxon
Polarizability20.01 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+143.51430932474
DeepCCS[M-H]-141.11830932474
DeepCCS[M-2H]-176.00730932474
DeepCCS[M+Na]+150.53130932474
AllCCS[M+H]+137.632859911
AllCCS[M+H-H2O]+132.932859911
AllCCS[M+NH4]+141.932859911
AllCCS[M+Na]+143.232859911
AllCCS[M-H]-140.032859911
AllCCS[M+Na-2H]-139.632859911
AllCCS[M+HCOO]-139.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AcridineC1=CC2=CC3=CC=CC=C3N=C2C=C12549.4Standard polar33892256
AcridineC1=CC2=CC3=CC=CC=C3N=C2C=C11655.0Standard non polar33892256
AcridineC1=CC2=CC3=CC=CC=C3N=C2C=C11810.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Acridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-0900000000-60709f13538ebb5bf03c2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acridine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-004i-3900000000-cea0879ccb7e90ce2a832014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Acridine 50V, Positive-QTOFsplash10-0fb9-0900000000-e0c1bf58e0cb2bf829ac2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acridine 40V, Positive-QTOFsplash10-003r-0900000000-eae554919803e4683fdb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acridine 30V, Positive-QTOFsplash10-001i-0900000000-9e670fdb36b28daad5dc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acridine 10V, Positive-QTOFsplash10-001i-0900000000-8173a227a1d988a8e1a02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acridine 20V, Positive-QTOFsplash10-001i-0900000000-422dd5d409aa20c1ff0e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acridine 35V, Positive-QTOFsplash10-001i-0900000000-a5b0ca159a9258ef014d2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acridine 10V, Positive-QTOFsplash10-001i-0900000000-05d700c59ef99ce33b112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acridine 20V, Positive-QTOFsplash10-001i-0900000000-2356d93638ed7ee935212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acridine 40V, Positive-QTOFsplash10-001i-0900000000-11523a8602aa0962e9902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acridine 10V, Negative-QTOFsplash10-004i-0900000000-594469afea8b2ce91c8c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acridine 20V, Negative-QTOFsplash10-004i-0900000000-594469afea8b2ce91c8c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acridine 40V, Negative-QTOFsplash10-004i-0900000000-72311cdd3bfe34545a892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acridine 10V, Positive-QTOFsplash10-001i-0900000000-9417270887d6a1e93e912021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acridine 20V, Positive-QTOFsplash10-001i-0900000000-9417270887d6a1e93e912021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acridine 40V, Positive-QTOFsplash10-001i-0900000000-063b6148248bc2509b932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acridine 10V, Negative-QTOFsplash10-004i-0900000000-8c0deb449c1b4d81b5d92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acridine 20V, Negative-QTOFsplash10-004i-0900000000-8c0deb449c1b4d81b5d92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acridine 40V, Negative-QTOFsplash10-004i-0900000000-8c0deb449c1b4d81b5d92021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00002180
Chemspider ID8860
KEGG Compound IDC20141
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAcridine
METLIN IDNot Available
PubChem Compound9215
PDB IDNot Available
ChEBI ID36420
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1216071
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]